REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vdv_1_F DATA FIRST_RESID 60 DATA SEQUENCE NPFSDHQLEY PVSPQDMDWS KLYPYYKNXX XXQMTKKVTI ADIGCGFGGL DATA SEQUENCE MIDLSPAFPE DLILGMEIRV QVTNYVEDRI IALRNNTXSK HGFQNINVLR DATA SEQUENCE GNAMKFPXNF FEKGQLSKMF FCFPDPXXXX XXHKARIITN TLLSEYAYVL DATA SEQUENCE KEGGVVYTIT DVKDLHEWMV KHLEEHPLFE RLSKEWEEND ECVKIMRNAT DATA SEQUENCE EEGKKVERKK GDKFVACFTR LPTPAIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 60 N HA 0.000 nan 4.740 nan 0.000 0.220 60 N C 0.000 175.497 175.510 -0.022 0.000 1.280 60 N CA 0.000 53.068 53.050 0.029 0.000 0.885 60 N CB 0.000 38.488 38.487 0.002 0.000 1.341 61 P HA 0.114 nan 4.420 nan 0.000 0.225 61 P C 0.541 177.552 177.300 -0.482 0.000 1.148 61 P CA 1.093 63.959 63.100 -0.389 0.000 0.779 61 P CB -0.179 31.131 31.700 -0.650 0.000 0.780 62 F N -1.062 118.905 119.950 0.029 0.000 2.653 62 F HA 0.126 4.654 4.527 0.002 0.000 0.304 62 F C 2.112 177.973 175.800 0.101 0.000 1.092 62 F CA 0.058 58.121 58.000 0.105 0.000 1.279 62 F CB -0.732 38.301 39.000 0.055 0.000 1.044 62 F HN -0.125 nan 8.300 nan 0.000 0.564 63 S N -0.412 115.373 115.700 0.142 0.000 2.387 63 S HA -0.249 4.223 4.470 0.002 0.000 0.230 63 S C 1.490 176.096 174.600 0.011 0.000 1.035 63 S CA 1.776 60.018 58.200 0.070 0.000 1.014 63 S CB -0.455 62.758 63.200 0.023 0.000 0.836 63 S HN 0.280 nan 8.310 nan 0.000 0.466 64 D N 0.985 121.334 120.400 -0.084 0.000 2.351 64 D HA -0.045 4.596 4.640 0.002 0.000 0.216 64 D C 1.198 177.233 176.300 -0.441 0.000 0.968 64 D CA 0.942 54.767 54.000 -0.292 0.000 0.899 64 D CB -0.246 40.292 40.800 -0.437 0.000 0.907 64 D HN 0.684 nan 8.370 nan 0.000 0.514 65 H N -0.882 118.264 119.070 0.126 0.000 3.058 65 H HA 0.240 4.797 4.556 0.002 0.000 0.266 65 H C 0.071 175.474 175.328 0.125 0.000 1.135 65 H CA -0.035 56.107 56.048 0.157 0.000 1.174 65 H CB 0.828 30.701 29.762 0.185 0.000 1.581 65 H HN 0.163 nan 8.280 nan 0.000 0.553 66 Q N 1.770 121.670 119.800 0.166 0.000 2.462 66 Q HA 0.447 4.788 4.340 0.002 0.000 0.247 66 Q C -0.883 175.148 176.000 0.051 0.000 1.044 66 Q CA -0.240 55.623 55.803 0.099 0.000 0.803 66 Q CB 1.751 30.539 28.738 0.083 0.000 1.190 66 Q HN 0.160 nan 8.270 nan 0.000 0.507 67 L N 1.446 122.698 121.223 0.049 0.000 2.333 67 L HA 0.328 4.670 4.340 0.002 0.000 0.280 67 L C 1.057 177.891 176.870 -0.060 0.000 1.004 67 L CA -0.458 54.394 54.840 0.019 0.000 0.820 67 L CB 1.732 43.838 42.059 0.079 0.000 1.247 67 L HN 0.546 nan 8.230 nan 0.000 0.416 68 E N 2.178 122.268 120.200 -0.184 0.000 2.106 68 E HA -0.119 4.233 4.350 0.002 0.000 0.192 68 E C -0.363 175.870 176.600 -0.612 0.000 0.984 68 E CA 1.483 57.588 56.400 -0.492 0.000 0.806 68 E CB 0.142 29.357 29.700 -0.809 0.000 0.750 68 E HN 0.505 nan 8.360 nan 0.000 0.458 69 Y N 0.780 121.106 120.300 0.044 0.000 2.495 69 Y HA 0.242 4.793 4.550 0.002 0.000 0.362 69 Y C -2.129 173.808 175.900 0.060 0.000 0.956 69 Y CA -2.204 55.924 58.100 0.046 0.000 1.127 69 Y CB 0.481 38.958 38.460 0.028 0.000 1.173 69 Y HN -0.011 nan 8.280 nan 0.000 0.639 70 P HA 0.041 nan 4.420 nan 0.000 0.266 70 P C 0.177 177.602 177.300 0.208 0.000 1.195 70 P CA 0.196 63.422 63.100 0.211 0.000 0.768 70 P CB 1.880 33.756 31.700 0.294 0.000 0.838 71 V N 2.119 122.122 119.914 0.149 0.000 3.036 71 V HA 0.264 4.385 4.120 0.002 0.000 0.308 71 V C 0.873 177.105 176.094 0.230 0.000 1.070 71 V CA -0.060 62.337 62.300 0.161 0.000 1.056 71 V CB 1.311 33.225 31.823 0.151 0.000 1.084 71 V HN 0.659 nan 8.190 nan 0.000 0.471 72 S N 1.751 117.563 115.700 0.187 0.000 2.607 72 S HA 0.638 5.109 4.470 0.002 0.000 0.303 72 S C -2.592 172.105 174.600 0.161 0.000 1.086 72 S CA -0.938 57.371 58.200 0.181 0.000 0.995 72 S CB 1.861 65.144 63.200 0.137 0.000 1.084 72 S HN 0.643 nan 8.310 nan 0.000 0.507 73 P HA 0.236 nan 4.420 nan 0.000 0.272 73 P C -0.691 176.649 177.300 0.067 0.000 1.240 73 P CA -0.455 62.718 63.100 0.122 0.000 0.791 73 P CB 0.344 32.146 31.700 0.169 0.000 0.978 74 Q N 0.014 119.808 119.800 -0.009 0.000 2.382 74 Q HA 0.135 4.476 4.340 0.002 0.000 0.229 74 Q C 0.082 176.057 176.000 -0.041 0.000 1.006 74 Q CA -0.524 55.252 55.803 -0.045 0.000 0.916 74 Q CB 0.233 28.899 28.738 -0.119 0.000 1.235 74 Q HN 0.422 nan 8.270 nan 0.000 0.512 75 D N 1.229 121.603 120.400 -0.043 0.000 2.531 75 D HA -0.021 4.620 4.640 0.002 0.000 0.239 75 D C -0.965 175.266 176.300 -0.115 0.000 1.144 75 D CA 0.865 54.841 54.000 -0.040 0.000 0.869 75 D CB 0.461 41.238 40.800 -0.037 0.000 1.160 75 D HN 0.261 nan 8.370 nan 0.000 0.484 76 M N 3.011 122.535 119.600 -0.127 0.000 2.271 76 M HA 0.091 4.572 4.480 0.002 0.000 0.285 76 M C -0.976 175.118 176.300 -0.343 0.000 1.059 76 M CA -0.803 54.270 55.300 -0.380 0.000 0.940 76 M CB 1.897 34.086 32.600 -0.684 0.000 1.636 76 M HN 0.229 nan 8.290 nan 0.000 0.460 77 D N 1.954 122.167 120.400 -0.313 0.000 2.558 77 D HA 0.200 4.841 4.640 0.002 0.000 0.221 77 D C 0.436 176.678 176.300 -0.097 0.000 1.143 77 D CA 0.030 53.953 54.000 -0.128 0.000 1.010 77 D CB 0.149 40.906 40.800 -0.072 0.000 1.068 77 D HN 0.485 nan 8.370 nan 0.000 0.511 78 W N 1.379 122.761 121.300 0.137 0.000 2.525 78 W HA -0.114 4.547 4.660 0.001 0.000 0.259 78 W C 2.560 179.221 176.519 0.237 0.000 1.253 78 W CA 0.590 58.065 57.345 0.217 0.000 1.262 78 W CB -0.178 29.439 29.460 0.260 0.000 1.122 78 W HN 0.380 nan 8.180 nan 0.000 0.607 79 S N -0.010 115.893 115.700 0.338 0.000 2.423 79 S HA -0.149 4.322 4.470 0.002 0.000 0.231 79 S C 1.860 176.578 174.600 0.196 0.000 1.014 79 S CA 0.824 59.187 58.200 0.271 0.000 0.965 79 S CB -0.192 63.121 63.200 0.188 0.000 0.785 79 S HN 0.017 nan 8.310 nan 0.000 0.495 80 K N 1.241 121.715 120.400 0.124 0.000 2.288 80 K HA 0.260 4.581 4.320 0.002 0.000 0.201 80 K C 1.870 178.486 176.600 0.027 0.000 1.048 80 K CA 0.664 56.987 56.287 0.060 0.000 0.956 80 K CB -0.516 31.992 32.500 0.013 0.000 0.746 80 K HN 0.482 nan 8.250 nan 0.000 0.461 81 L N -1.181 120.051 121.223 0.015 0.000 2.249 81 L HA -0.001 4.340 4.340 0.002 0.000 0.207 81 L C 0.258 176.875 176.870 -0.422 0.000 1.090 81 L CA 0.643 55.342 54.840 -0.236 0.000 0.802 81 L CB 0.079 41.952 42.059 -0.309 0.000 0.947 81 L HN 0.046 nan 8.230 nan 0.000 0.453 82 Y N -1.421 119.050 120.300 0.285 0.000 2.473 82 Y HA 0.286 4.836 4.550 0.001 0.000 0.345 82 Y C -1.817 174.306 175.900 0.371 0.000 0.932 82 Y CA -1.705 56.610 58.100 0.358 0.000 1.124 82 Y CB 0.060 38.734 38.460 0.357 0.000 1.162 82 Y HN -0.035 nan 8.280 nan 0.000 0.629 83 P HA -0.229 nan 4.420 nan 0.000 0.221 83 P C 1.309 178.751 177.300 0.236 0.000 1.145 83 P CA 1.344 64.591 63.100 0.245 0.000 0.795 83 P CB 0.045 31.841 31.700 0.160 0.000 0.775 84 Y N -1.232 119.130 120.300 0.104 0.000 2.639 84 Y HA -0.099 4.452 4.550 0.002 0.000 0.297 84 Y C 0.760 176.452 175.900 -0.347 0.000 1.151 84 Y CA 1.041 59.051 58.100 -0.149 0.000 1.335 84 Y CB -0.525 37.772 38.460 -0.271 0.000 0.994 84 Y HN 0.009 nan 8.280 nan 0.000 0.548 85 Y N -0.815 119.556 120.300 0.119 0.000 2.612 85 Y HA 0.288 4.841 4.550 0.004 0.000 0.250 85 Y C 0.356 176.283 175.900 0.045 0.000 1.175 85 Y CA -0.783 57.340 58.100 0.038 0.000 1.205 85 Y CB 0.076 38.594 38.460 0.098 0.000 1.201 85 Y HN -0.315 nan 8.280 nan 0.000 0.532 86 K N 2.380 122.865 120.400 0.142 0.000 2.315 86 K HA 0.037 4.358 4.320 0.002 0.000 0.291 86 K C -0.049 176.571 176.600 0.033 0.000 1.074 86 K CA -0.128 56.222 56.287 0.104 0.000 0.936 86 K CB 0.241 32.799 32.500 0.096 0.000 1.049 86 K HN 0.216 nan 8.250 nan 0.000 0.471 93 M N 0.514 120.180 119.600 0.110 0.000 2.264 93 M HA 0.364 4.845 4.480 0.002 0.000 0.352 93 M C 0.771 177.130 176.300 0.097 0.000 1.173 93 M CA 0.430 55.809 55.300 0.133 0.000 1.075 93 M CB 1.293 33.989 32.600 0.159 0.000 1.621 93 M HN 0.652 nan 8.290 nan 0.000 0.457 94 T N 2.917 117.543 114.554 0.120 0.000 3.044 94 T HA 0.227 4.578 4.350 0.002 0.000 0.255 94 T C 0.161 174.884 174.700 0.038 0.000 1.073 94 T CA 0.945 63.103 62.100 0.097 0.000 1.125 94 T CB 0.195 69.159 68.868 0.161 0.000 0.908 94 T HN 0.521 nan 8.240 nan 0.000 0.480 95 K N 0.279 120.662 120.400 -0.028 0.000 2.439 95 K HA 0.599 4.920 4.320 0.002 0.000 0.260 95 K C -1.131 175.348 176.600 -0.201 0.000 1.032 95 K CA -0.858 55.338 56.287 -0.152 0.000 0.882 95 K CB 2.259 34.572 32.500 -0.312 0.000 1.420 95 K HN -0.094 nan 8.250 nan 0.000 0.455 96 K N 0.355 120.604 120.400 -0.253 0.000 2.350 96 K HA 0.422 4.743 4.320 0.002 0.000 0.241 96 K C -0.850 175.498 176.600 -0.420 0.000 0.994 96 K CA -0.956 55.141 56.287 -0.317 0.000 0.839 96 K CB 2.022 34.389 32.500 -0.221 0.000 1.244 96 K HN 0.115 nan 8.250 nan 0.000 0.443 97 V N 2.145 121.749 119.914 -0.516 0.000 2.529 97 V HA -0.010 4.111 4.120 0.002 0.000 0.292 97 V C 0.457 176.323 176.094 -0.380 0.000 1.028 97 V CA 0.764 62.782 62.300 -0.470 0.000 1.074 97 V CB 0.831 32.396 31.823 -0.431 0.000 0.958 97 V HN 0.944 nan 8.190 nan 0.000 0.481 98 T N 4.435 118.796 114.554 -0.322 0.000 2.958 98 T HA 0.422 4.773 4.350 0.002 0.000 0.256 98 T C 0.328 174.879 174.700 -0.248 0.000 0.983 98 T CA 0.174 62.112 62.100 -0.270 0.000 0.924 98 T CB 0.305 69.053 68.868 -0.200 0.000 1.136 98 T HN 0.379 nan 8.240 nan 0.000 0.506 99 I N 1.843 122.277 120.570 -0.225 0.000 2.466 99 I HA 0.677 4.849 4.170 0.002 0.000 0.289 99 I C -0.816 175.226 176.117 -0.126 0.000 1.026 99 I CA -1.216 59.997 61.300 -0.146 0.000 1.078 99 I CB 1.868 39.792 38.000 -0.126 0.000 1.249 99 I HN 0.038 nan 8.210 nan 0.000 0.429 100 A N 4.124 126.882 122.820 -0.103 0.000 2.330 100 A HA 0.548 4.869 4.320 0.002 0.000 0.313 100 A C -1.126 176.440 177.584 -0.030 0.000 1.124 100 A CA -0.489 51.488 52.037 -0.101 0.000 0.774 100 A CB 1.201 20.064 19.000 -0.229 0.000 1.198 100 A HN 0.648 nan 8.150 nan 0.000 0.465 101 D N 3.018 123.397 120.400 -0.035 0.000 2.443 101 D HA 0.341 4.982 4.640 0.002 0.000 0.221 101 D C -0.402 175.828 176.300 -0.116 0.000 1.097 101 D CA -0.250 53.716 54.000 -0.057 0.000 0.865 101 D CB 0.396 41.156 40.800 -0.066 0.000 1.034 101 D HN 0.266 nan 8.370 nan 0.000 0.511 102 I N 3.038 123.442 120.570 -0.276 0.000 2.337 102 I HA 0.296 4.467 4.170 0.002 0.000 0.291 102 I C 1.420 177.461 176.117 -0.127 0.000 1.046 102 I CA -0.223 60.899 61.300 -0.297 0.000 1.324 102 I CB 0.415 37.990 38.000 -0.709 0.000 1.409 102 I HN 0.731 nan 8.210 nan 0.000 0.494 103 G N 5.209 113.988 108.800 -0.035 0.000 2.324 103 G HA2 -0.259 3.703 3.960 0.002 0.000 0.292 103 G HA3 -0.259 3.703 3.960 0.002 0.000 0.292 103 G C 0.862 175.770 174.900 0.014 0.000 1.079 103 G CA 0.131 45.240 45.100 0.016 0.000 1.026 103 G HN 0.957 nan 8.290 nan 0.000 0.506 104 C N -0.712 118.583 119.300 -0.008 0.000 2.472 104 C HA 0.500 4.961 4.460 0.002 0.000 0.278 104 C C 2.649 177.638 174.990 -0.001 0.000 1.447 104 C CA 0.471 59.491 59.018 0.003 0.000 1.773 104 C CB -1.300 26.441 27.740 0.002 0.000 1.793 104 C HN 2.460 nan 8.230 nan 0.000 0.544 105 G N 1.218 109.979 108.800 -0.064 0.000 2.622 105 G HA2 -0.356 3.605 3.960 0.002 0.000 0.307 105 G HA3 -0.356 3.605 3.960 0.002 0.000 0.307 105 G C 0.217 174.981 174.900 -0.226 0.000 1.226 105 G CA 0.793 45.776 45.100 -0.194 0.000 0.997 105 G HN 0.521 nan 8.290 nan 0.000 0.551 106 F N 2.782 122.764 119.950 0.053 0.000 2.811 106 F HA 0.374 4.903 4.527 0.002 0.000 0.301 106 F C 2.251 178.106 175.800 0.093 0.000 1.151 106 F CA 1.381 59.435 58.000 0.090 0.000 1.412 106 F CB 0.408 39.445 39.000 0.061 0.000 1.113 106 F HN 1.417 nan 8.300 nan 0.000 0.579 107 G N -0.148 108.756 108.800 0.173 0.000 2.176 107 G HA2 -0.271 3.690 3.960 0.002 0.000 0.232 107 G HA3 -0.271 3.690 3.960 0.002 0.000 0.232 107 G C 1.421 176.374 174.900 0.089 0.000 0.986 107 G CA 0.070 45.238 45.100 0.112 0.000 0.643 107 G HN 0.555 nan 8.290 nan 0.000 0.522 108 G N 0.722 109.585 108.800 0.105 0.000 2.513 108 G HA2 -0.076 3.885 3.960 0.002 0.000 0.219 108 G HA3 -0.076 3.885 3.960 0.002 0.000 0.219 108 G C 1.776 176.701 174.900 0.041 0.000 1.160 108 G CA 1.813 46.957 45.100 0.073 0.000 0.767 108 G HN 1.147 nan 8.290 nan 0.000 0.571 109 L N 0.329 121.561 121.223 0.014 0.000 2.017 109 L HA 0.030 4.371 4.340 0.002 0.000 0.208 109 L C 2.958 179.778 176.870 -0.084 0.000 1.073 109 L CA 1.851 56.650 54.840 -0.067 0.000 0.745 109 L CB -0.391 41.581 42.059 -0.146 0.000 0.894 109 L HN 0.276 nan 8.230 nan 0.000 0.432 110 M N -1.015 118.558 119.600 -0.046 0.000 2.106 110 M HA -0.273 4.208 4.480 0.002 0.000 0.259 110 M C 2.103 178.464 176.300 0.101 0.000 1.068 110 M CA 1.650 56.955 55.300 0.008 0.000 1.100 110 M CB -0.510 32.122 32.600 0.053 0.000 1.351 110 M HN 0.276 nan 8.290 nan 0.000 0.404 111 I N 0.196 120.837 120.570 0.118 0.000 2.208 111 I HA -0.287 3.884 4.170 0.002 0.000 0.245 111 I C 1.757 178.034 176.117 0.267 0.000 1.097 111 I CA 1.732 63.162 61.300 0.216 0.000 1.363 111 I CB -1.504 36.543 38.000 0.077 0.000 1.051 111 I HN 0.275 nan 8.210 nan 0.000 0.413 112 D N 0.673 121.150 120.400 0.128 0.000 2.162 112 D HA -0.033 4.608 4.640 0.002 0.000 0.203 112 D C 2.446 178.792 176.300 0.078 0.000 0.967 112 D CA 0.730 54.787 54.000 0.095 0.000 0.840 112 D CB -0.139 40.689 40.800 0.046 0.000 0.972 112 D HN 0.249 nan 8.370 nan 0.000 0.482 113 L N 0.204 121.461 121.223 0.057 0.000 2.141 113 L HA -0.117 4.225 4.340 0.002 0.000 0.209 113 L C 2.436 179.400 176.870 0.156 0.000 1.094 113 L CA 0.534 55.443 54.840 0.115 0.000 0.763 113 L CB -0.321 41.724 42.059 -0.023 0.000 0.908 113 L HN -0.009 nan 8.230 nan 0.000 0.437 114 S N 0.431 116.198 115.700 0.112 0.000 2.369 114 S HA -0.143 4.329 4.470 0.002 0.000 0.225 114 S C -0.378 174.190 174.600 -0.053 0.000 1.043 114 S CA 2.074 60.306 58.200 0.053 0.000 1.074 114 S CB -0.823 62.419 63.200 0.070 0.000 0.962 114 S HN 0.213 nan 8.310 nan 0.000 0.433 115 P HA 0.190 nan 4.420 nan 0.000 0.220 115 P C 1.379 178.597 177.300 -0.136 0.000 1.152 115 P CA 1.288 64.294 63.100 -0.157 0.000 0.812 115 P CB -0.255 31.355 31.700 -0.151 0.000 0.792 116 A N -1.215 121.530 122.820 -0.125 0.000 1.972 116 A HA -0.088 4.233 4.320 0.002 0.000 0.219 116 A C 0.805 177.995 177.584 -0.657 0.000 1.169 116 A CA 1.275 53.104 52.037 -0.346 0.000 0.635 116 A CB -1.253 17.579 19.000 -0.280 0.000 0.810 116 A HN 0.171 nan 8.150 nan 0.000 0.446 117 F N -0.660 119.261 119.950 -0.049 0.000 2.523 117 F HA 0.305 4.833 4.527 0.002 0.000 0.322 117 F C -1.738 174.035 175.800 -0.044 0.000 1.361 117 F CA -1.846 56.130 58.000 -0.040 0.000 1.151 117 F CB 1.405 40.387 39.000 -0.031 0.000 1.391 117 F HN 0.074 nan 8.300 nan 0.000 0.566 118 P HA -0.125 nan 4.420 nan 0.000 0.226 118 P C 0.818 178.151 177.300 0.054 0.000 1.153 118 P CA 1.297 64.406 63.100 0.015 0.000 0.777 118 P CB 0.509 32.181 31.700 -0.047 0.000 0.794 119 E N 0.067 120.299 120.200 0.054 0.000 2.474 119 E HA 0.069 4.420 4.350 0.002 0.000 0.194 119 E C -0.220 176.378 176.600 -0.003 0.000 1.041 119 E CA 0.407 56.831 56.400 0.041 0.000 0.874 119 E CB -0.068 29.650 29.700 0.031 0.000 0.914 119 E HN 0.411 nan 8.360 nan 0.000 0.498 120 D N 0.326 120.736 120.400 0.016 0.000 2.168 120 D HA 0.269 4.911 4.640 0.002 0.000 0.246 120 D C -0.200 176.011 176.300 -0.147 0.000 1.050 120 D CA -0.338 53.622 54.000 -0.067 0.000 0.857 120 D CB 1.694 42.479 40.800 -0.024 0.000 1.169 120 D HN -0.130 nan 8.370 nan 0.000 0.453 121 L N 2.789 123.831 121.223 -0.301 0.000 2.331 121 L HA 0.417 4.758 4.340 0.002 0.000 0.278 121 L C -0.248 176.462 176.870 -0.266 0.000 1.106 121 L CA -0.335 54.245 54.840 -0.433 0.000 0.824 121 L CB 0.405 41.982 42.059 -0.803 0.000 1.142 121 L HN 0.273 nan 8.230 nan 0.000 0.443 122 I N 4.376 124.886 120.570 -0.100 0.000 2.436 122 I HA 0.356 4.528 4.170 0.002 0.000 0.289 122 I C -0.775 175.436 176.117 0.156 0.000 1.010 122 I CA -0.496 60.805 61.300 0.001 0.000 1.098 122 I CB 2.232 40.248 38.000 0.027 0.000 1.266 122 I HN 0.345 nan 8.210 nan 0.000 0.434 123 L N 5.972 127.272 121.223 0.128 0.000 2.376 123 L HA 0.774 5.116 4.340 0.002 0.000 0.275 123 L C -0.015 176.937 176.870 0.137 0.000 0.987 123 L CA 0.010 54.991 54.840 0.235 0.000 0.828 123 L CB 1.644 43.917 42.059 0.356 0.000 1.249 123 L HN 0.614 nan 8.230 nan 0.000 0.409 124 G N 5.460 114.332 108.800 0.119 0.000 2.356 124 G HA2 0.550 4.512 3.960 0.002 0.000 0.298 124 G HA3 0.550 4.512 3.960 0.002 0.000 0.298 124 G C -0.698 174.240 174.900 0.062 0.000 1.145 124 G CA -0.580 44.557 45.100 0.061 0.000 0.850 124 G HN 0.561 nan 8.290 nan 0.000 0.487 125 M N 1.797 121.408 119.600 0.019 0.000 2.311 125 M HA 0.412 4.894 4.480 0.002 0.000 0.325 125 M C -0.915 175.374 176.300 -0.018 0.000 1.061 125 M CA -0.728 54.566 55.300 -0.009 0.000 0.957 125 M CB 2.517 35.080 32.600 -0.062 0.000 1.646 125 M HN 0.349 nan 8.290 nan 0.000 0.434 126 E N 2.512 122.703 120.200 -0.014 0.000 2.290 126 E HA 0.322 4.673 4.350 0.002 0.000 0.274 126 E C -0.562 176.033 176.600 -0.009 0.000 0.889 126 E CA -0.246 56.142 56.400 -0.020 0.000 0.760 126 E CB 2.298 31.976 29.700 -0.036 0.000 1.206 126 E HN 0.828 nan 8.360 nan 0.000 0.419 127 I N 2.616 123.184 120.570 -0.002 0.000 2.876 127 I HA 0.058 4.229 4.170 0.002 0.000 0.264 127 I C 0.361 176.482 176.117 0.006 0.000 1.204 127 I CA 0.384 61.692 61.300 0.014 0.000 1.485 127 I CB 0.309 38.327 38.000 0.030 0.000 1.103 127 I HN 0.161 nan 8.210 nan 0.000 0.446 128 R N 0.376 120.866 120.500 -0.017 0.000 2.234 128 R HA 0.092 4.434 4.340 0.002 0.000 0.324 128 R C 1.312 177.603 176.300 -0.015 0.000 1.054 128 R CA -0.010 56.078 56.100 -0.021 0.000 0.912 128 R CB 1.505 31.774 30.300 -0.051 0.000 1.030 128 R HN 0.156 nan 8.270 nan 0.000 0.455 129 V N 2.613 122.530 119.914 0.005 0.000 2.515 129 V HA -0.253 3.868 4.120 0.002 0.000 0.250 129 V C 1.607 177.717 176.094 0.027 0.000 1.058 129 V CA 1.492 63.802 62.300 0.016 0.000 1.064 129 V CB -0.257 31.579 31.823 0.021 0.000 0.675 129 V HN 0.749 nan 8.190 nan 0.000 0.461 130 Q N 0.210 120.025 119.800 0.024 0.000 2.020 130 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 130 Q C 2.437 178.481 176.000 0.073 0.000 0.982 130 Q CA 2.409 58.242 55.803 0.049 0.000 0.838 130 Q CB -0.403 28.358 28.738 0.039 0.000 0.899 130 Q HN 0.662 nan 8.270 nan 0.000 0.423 131 V N 0.973 120.881 119.914 -0.009 0.000 2.343 131 V HA -0.265 3.856 4.120 0.002 0.000 0.247 131 V C 2.651 178.768 176.094 0.037 0.000 1.051 131 V CA 2.126 64.376 62.300 -0.085 0.000 1.036 131 V CB -1.251 30.349 31.823 -0.371 0.000 0.654 131 V HN 0.622 nan 8.190 nan 0.000 0.451 132 T N -1.750 112.816 114.554 0.020 0.000 2.904 132 T HA -0.186 4.165 4.350 0.002 0.000 0.267 132 T C 1.591 176.331 174.700 0.067 0.000 1.059 132 T CA 1.908 64.033 62.100 0.040 0.000 1.137 132 T CB -0.784 68.097 68.868 0.021 0.000 0.879 132 T HN 0.594 nan 8.240 nan 0.000 0.467 133 N N -0.254 118.494 118.700 0.079 0.000 2.166 133 N HA -0.081 4.661 4.740 0.002 0.000 0.186 133 N C 1.667 177.241 175.510 0.106 0.000 1.019 133 N CA 1.385 54.481 53.050 0.077 0.000 0.856 133 N CB -0.309 38.224 38.487 0.077 0.000 0.993 133 N HN 0.483 nan 8.380 nan 0.000 0.426 134 Y N 1.759 122.095 120.300 0.060 0.000 2.163 134 Y HA -0.148 4.404 4.550 0.003 0.000 0.288 134 Y C 2.169 178.122 175.900 0.087 0.000 1.136 134 Y CA 1.060 59.217 58.100 0.095 0.000 1.147 134 Y CB -0.418 38.157 38.460 0.191 0.000 0.987 134 Y HN -0.207 nan 8.280 nan 0.000 0.509 135 V N 0.954 120.980 119.914 0.186 0.000 2.469 135 V HA -0.304 3.818 4.120 0.002 0.000 0.251 135 V C 2.070 178.139 176.094 -0.043 0.000 1.064 135 V CA 2.273 64.622 62.300 0.082 0.000 1.066 135 V CB -0.651 31.253 31.823 0.134 0.000 0.667 135 V HN 0.462 nan 8.190 nan 0.000 0.461 136 E N -0.129 120.052 120.200 -0.030 0.000 2.077 136 E HA -0.237 4.114 4.350 0.002 0.000 0.193 136 E C 1.910 178.455 176.600 -0.092 0.000 0.989 136 E CA 1.477 57.849 56.400 -0.046 0.000 0.800 136 E CB -0.184 29.502 29.700 -0.023 0.000 0.746 136 E HN 0.584 nan 8.360 nan 0.000 0.452 137 D N 0.015 120.326 120.400 -0.148 0.000 2.183 137 D HA -0.103 4.539 4.640 0.002 0.000 0.203 137 D C 1.827 177.991 176.300 -0.227 0.000 0.969 137 D CA 0.628 54.522 54.000 -0.177 0.000 0.842 137 D CB -0.099 40.577 40.800 -0.206 0.000 0.957 137 D HN 0.047 nan 8.370 nan 0.000 0.484 138 R N 0.848 121.159 120.500 -0.316 0.000 2.062 138 R HA -0.091 4.250 4.340 0.002 0.000 0.231 138 R C 2.248 178.433 176.300 -0.191 0.000 1.136 138 R CA 1.016 56.943 56.100 -0.288 0.000 0.948 138 R CB -0.258 29.864 30.300 -0.296 0.000 0.845 138 R HN 0.191 nan 8.270 nan 0.000 0.430 139 I N 0.051 120.539 120.570 -0.136 0.000 2.676 139 I HA -0.132 4.039 4.170 0.002 0.000 0.259 139 I C 1.634 177.708 176.117 -0.072 0.000 1.194 139 I CA 1.449 62.688 61.300 -0.102 0.000 1.473 139 I CB -0.546 37.444 38.000 -0.018 0.000 1.096 139 I HN 0.254 nan 8.210 nan 0.000 0.443 140 I N 1.971 122.497 120.570 -0.074 0.000 2.315 140 I HA -0.176 3.995 4.170 0.002 0.000 0.248 140 I C 2.957 179.036 176.117 -0.064 0.000 1.117 140 I CA 1.176 62.445 61.300 -0.053 0.000 1.404 140 I CB -0.490 37.478 38.000 -0.052 0.000 1.071 140 I HN 0.260 nan 8.210 nan 0.000 0.419 141 A N 1.073 123.833 122.820 -0.098 0.000 1.877 141 A HA -0.145 4.177 4.320 0.002 0.000 0.216 141 A C 2.298 179.820 177.584 -0.102 0.000 1.186 141 A CA 1.333 53.311 52.037 -0.098 0.000 0.620 141 A CB -0.807 18.120 19.000 -0.122 0.000 0.822 141 A HN 0.352 nan 8.150 nan 0.000 0.443 142 L N -1.090 120.034 121.223 -0.165 0.000 2.046 142 L HA -0.212 4.129 4.340 0.002 0.000 0.208 142 L C 2.912 179.772 176.870 -0.016 0.000 1.077 142 L CA 1.528 56.224 54.840 -0.239 0.000 0.747 142 L CB -0.457 41.212 42.059 -0.649 0.000 0.896 142 L HN 0.369 nan 8.230 nan 0.000 0.432 143 R N -0.227 120.290 120.500 0.028 0.000 2.070 143 R HA -0.147 4.194 4.340 0.002 0.000 0.233 143 R C 2.182 178.496 176.300 0.024 0.000 1.137 143 R CA 1.657 57.800 56.100 0.071 0.000 0.945 143 R CB -0.462 29.862 30.300 0.039 0.000 0.845 143 R HN 0.373 nan 8.270 nan 0.000 0.430 144 N N 0.959 119.656 118.700 -0.005 0.000 2.061 144 N HA -0.144 4.597 4.740 0.002 0.000 0.193 144 N C 1.015 176.522 175.510 -0.005 0.000 1.030 144 N CA 1.262 54.304 53.050 -0.012 0.000 0.856 144 N CB -0.553 37.921 38.487 -0.022 0.000 1.023 144 N HN 0.185 nan 8.380 nan 0.000 0.424 145 N N -0.196 118.501 118.700 -0.005 0.000 2.567 145 N HA 0.017 4.758 4.740 0.002 0.000 0.195 145 N C -0.115 175.413 175.510 0.030 0.000 1.242 145 N CA 0.408 53.459 53.050 0.002 0.000 0.884 145 N CB 0.191 38.670 38.487 -0.013 0.000 1.007 145 N HN 0.160 nan 8.380 nan 0.000 0.450 149 K N 0.100 120.451 120.400 -0.082 0.000 2.374 149 K HA 0.277 4.599 4.320 0.002 0.000 0.196 149 K C 0.476 176.680 176.600 -0.661 0.000 1.023 149 K CA 0.140 56.252 56.287 -0.292 0.000 1.103 149 K CB -0.177 32.174 32.500 -0.248 0.000 0.848 149 K HN 0.644 nan 8.250 nan 0.000 0.528 150 H N 0.799 119.709 119.070 -0.267 0.000 2.986 150 H HA 0.127 4.683 4.556 0.001 0.000 0.267 150 H C 0.627 175.821 175.328 -0.224 0.000 1.072 150 H CA -0.123 55.723 56.048 -0.335 0.000 1.202 150 H CB 0.734 30.456 29.762 -0.067 0.000 1.535 150 H HN 0.207 nan 8.280 nan 0.000 0.522 151 G N 0.790 109.543 108.800 -0.078 0.000 2.225 151 G HA2 0.018 3.979 3.960 0.002 0.000 0.245 151 G HA3 0.018 3.979 3.960 0.002 0.000 0.245 151 G C -0.056 174.853 174.900 0.014 0.000 1.249 151 G CA -0.015 45.024 45.100 -0.103 0.000 0.919 151 G HN 0.374 nan 8.290 nan 0.000 0.486 152 F N -0.111 119.863 119.950 0.039 0.000 3.105 152 F HA -0.233 4.293 4.527 -0.001 0.000 0.280 152 F C 1.836 177.689 175.800 0.088 0.000 0.894 152 F CA 1.105 59.142 58.000 0.061 0.000 0.992 152 F CB -1.150 37.869 39.000 0.032 0.000 1.047 152 F HN 0.545 nan 8.300 nan 0.000 0.607 153 Q N 1.212 121.120 119.800 0.181 0.000 2.424 153 Q HA 0.060 4.401 4.340 0.002 0.000 0.204 153 Q C 1.597 177.901 176.000 0.506 0.000 0.933 153 Q CA 1.251 57.186 55.803 0.219 0.000 0.929 153 Q CB -0.044 28.651 28.738 -0.073 0.000 1.037 153 Q HN 0.607 nan 8.270 nan 0.000 0.511 154 N N 0.221 119.172 118.700 0.418 0.000 2.238 154 N HA 0.086 4.828 4.740 0.002 0.000 0.222 154 N C -0.021 175.707 175.510 0.363 0.000 1.133 154 N CA -0.109 53.166 53.050 0.376 0.000 0.854 154 N CB 0.120 38.733 38.487 0.210 0.000 1.041 154 N HN 0.324 nan 8.380 nan 0.000 0.510 155 I N -3.743 117.080 120.570 0.423 0.000 2.689 155 I HA 0.660 4.831 4.170 0.002 0.000 0.299 155 I C -1.173 175.121 176.117 0.295 0.000 1.059 155 I CA -0.835 60.691 61.300 0.376 0.000 1.055 155 I CB 2.229 40.396 38.000 0.278 0.000 1.243 155 I HN -0.217 nan 8.210 nan 0.000 0.425 156 N N 2.422 121.257 118.700 0.226 0.000 3.179 156 N HA 0.564 5.305 4.740 0.002 0.000 0.250 156 N C -2.035 173.532 175.510 0.097 0.000 1.507 156 N CA -0.341 52.733 53.050 0.040 0.000 0.883 156 N CB 2.841 41.176 38.487 -0.253 0.000 1.435 156 N HN 0.600 nan 8.380 nan 0.000 0.532 157 V N 1.010 120.957 119.914 0.055 0.000 2.960 157 V HA 0.796 4.918 4.120 0.002 0.000 0.315 157 V C -1.258 174.881 176.094 0.074 0.000 1.087 157 V CA -0.582 61.762 62.300 0.074 0.000 0.982 157 V CB 1.957 33.810 31.823 0.050 0.000 1.039 157 V HN 0.590 nan 8.190 nan 0.000 0.437 158 L N 4.366 125.637 121.223 0.081 0.000 2.464 158 L HA 0.675 5.016 4.340 0.002 0.000 0.266 158 L C -0.595 176.300 176.870 0.043 0.000 0.965 158 L CA -0.576 54.309 54.840 0.075 0.000 0.833 158 L CB 1.858 43.996 42.059 0.132 0.000 1.296 158 L HN 0.792 nan 8.230 nan 0.000 0.405 159 R N 3.298 123.824 120.500 0.043 0.000 2.242 159 R HA 0.742 5.083 4.340 0.002 0.000 0.334 159 R C -0.497 175.838 176.300 0.058 0.000 1.071 159 R CA 0.527 56.649 56.100 0.038 0.000 0.922 159 R CB 0.314 30.636 30.300 0.037 0.000 1.023 159 R HN 0.869 nan 8.270 nan 0.000 0.458 160 G N 2.638 111.455 108.800 0.028 0.000 2.632 160 G HA2 0.161 4.122 3.960 0.002 0.000 0.292 160 G HA3 0.161 4.122 3.960 0.002 0.000 0.292 160 G C -1.835 173.074 174.900 0.015 0.000 1.465 160 G CA -0.886 44.237 45.100 0.040 0.000 0.824 160 G HN 0.552 nan 8.290 nan 0.000 0.509 161 N N 0.515 119.258 118.700 0.072 0.000 2.457 161 N HA 0.470 5.211 4.740 0.002 0.000 0.250 161 N C 1.140 176.708 175.510 0.097 0.000 0.982 161 N CA 0.098 53.200 53.050 0.086 0.000 0.941 161 N CB 1.665 40.219 38.487 0.112 0.000 1.120 161 N HN 0.641 nan 8.380 nan 0.000 0.505 162 A N 4.156 127.031 122.820 0.091 0.000 2.121 162 A HA -0.052 4.269 4.320 0.002 0.000 0.218 162 A C 1.740 179.478 177.584 0.258 0.000 1.154 162 A CA 0.987 53.114 52.037 0.151 0.000 0.679 162 A CB -0.268 18.842 19.000 0.183 0.000 0.795 162 A HN 0.779 nan 8.150 nan 0.000 0.458 163 M N -1.023 118.699 119.600 0.204 0.000 2.561 163 M HA 0.068 4.550 4.480 0.002 0.000 0.238 163 M C 0.351 176.746 176.300 0.158 0.000 1.131 163 M CA 0.572 55.968 55.300 0.160 0.000 1.046 163 M CB 0.198 32.863 32.600 0.108 0.000 1.532 163 M HN 0.085 nan 8.290 nan 0.000 0.497 164 K N 1.155 121.679 120.400 0.207 0.000 3.001 164 K HA 0.186 4.508 4.320 0.002 0.000 0.257 164 K C -0.938 175.894 176.600 0.386 0.000 1.290 164 K CA -0.279 56.155 56.287 0.246 0.000 1.252 164 K CB -0.172 32.462 32.500 0.224 0.000 1.656 164 K HN 0.011 nan 8.250 nan 0.000 0.351 165 F N 0.302 120.336 119.950 0.140 0.000 2.182 165 F HA -0.293 4.235 4.527 0.002 0.000 0.320 165 F C -2.359 173.600 175.800 0.265 0.000 1.254 165 F CA 0.015 58.099 58.000 0.140 0.000 0.920 165 F CB -0.866 38.180 39.000 0.077 0.000 4.124 165 F HN 0.453 nan 8.300 nan 0.000 0.152 169 F N 0.468 120.361 119.950 -0.095 0.000 2.383 169 F HA 0.415 4.943 4.527 0.002 0.000 0.287 169 F C 0.096 175.710 175.800 -0.310 0.000 1.069 169 F CA 0.627 58.437 58.000 -0.316 0.000 1.402 169 F CB 0.368 38.917 39.000 -0.752 0.000 1.116 169 F HN -0.176 nan 8.300 nan 0.000 0.549 170 F N 0.157 120.337 119.950 0.385 0.000 2.532 170 F HA 0.363 4.891 4.527 0.002 0.000 0.321 170 F C 0.218 176.126 175.800 0.179 0.000 1.089 170 F CA -1.554 56.586 58.000 0.233 0.000 0.926 170 F CB 0.889 39.977 39.000 0.147 0.000 1.168 170 F HN -0.271 nan 8.300 nan 0.000 0.459 171 E N 1.122 121.504 120.200 0.304 0.000 2.425 171 E HA 0.008 4.359 4.350 0.002 0.000 0.258 171 E C -0.243 176.407 176.600 0.083 0.000 1.151 171 E CA -0.446 56.063 56.400 0.183 0.000 0.958 171 E CB 0.600 30.365 29.700 0.109 0.000 0.968 171 E HN 0.409 nan 8.360 nan 0.000 0.451 172 K N 0.548 120.904 120.400 -0.073 0.000 2.484 172 K HA -0.043 4.278 4.320 0.002 0.000 0.280 172 K C 0.668 177.124 176.600 -0.239 0.000 1.013 172 K CA 0.943 56.963 56.287 -0.444 0.000 1.029 172 K CB 0.008 32.129 32.500 -0.631 0.000 0.902 172 K HN 0.745 nan 8.250 nan 0.000 0.481 173 G N 2.855 111.515 108.800 -0.233 0.000 2.187 173 G HA2 -0.357 3.604 3.960 0.002 0.000 0.261 173 G HA3 -0.357 3.604 3.960 0.002 0.000 0.261 173 G C 0.665 175.499 174.900 -0.110 0.000 1.000 173 G CA 0.897 45.908 45.100 -0.148 0.000 0.718 173 G HN 0.835 nan 8.290 nan 0.000 0.519 174 Q N -0.921 118.823 119.800 -0.093 0.000 2.119 174 Q HA 0.133 4.475 4.340 0.002 0.000 0.201 174 Q C 1.344 177.243 176.000 -0.169 0.000 0.972 174 Q CA 0.647 56.389 55.803 -0.102 0.000 0.847 174 Q CB -0.035 28.677 28.738 -0.044 0.000 0.903 174 Q HN 0.658 nan 8.270 nan 0.000 0.433 175 L N 0.644 121.745 121.223 -0.204 0.000 2.334 175 L HA 0.151 4.492 4.340 0.002 0.000 0.277 175 L C 1.155 177.934 176.870 -0.153 0.000 1.075 175 L CA -0.234 54.459 54.840 -0.245 0.000 0.804 175 L CB 1.587 43.446 42.059 -0.334 0.000 1.174 175 L HN 0.136 nan 8.230 nan 0.000 0.438 176 S N 0.501 116.119 115.700 -0.137 0.000 2.497 176 S HA 0.211 4.683 4.470 0.002 0.000 0.218 176 S C 0.389 174.956 174.600 -0.055 0.000 1.023 176 S CA -0.205 57.946 58.200 -0.082 0.000 0.913 176 S CB 0.293 63.454 63.200 -0.065 0.000 0.800 176 S HN 0.606 nan 8.310 nan 0.000 0.505 177 K N 0.397 120.752 120.400 -0.074 0.000 2.498 177 K HA 0.597 4.919 4.320 0.002 0.000 0.254 177 K C -1.632 174.912 176.600 -0.093 0.000 0.933 177 K CA -0.343 55.926 56.287 -0.029 0.000 0.806 177 K CB 2.212 34.737 32.500 0.041 0.000 1.301 177 K HN 0.135 nan 8.250 nan 0.000 0.432 178 M N 2.911 122.429 119.600 -0.137 0.000 2.204 178 M HA 0.421 4.903 4.480 0.002 0.000 0.293 178 M C -1.476 174.687 176.300 -0.228 0.000 0.994 178 M CA -0.594 54.597 55.300 -0.183 0.000 0.925 178 M CB 1.305 33.801 32.600 -0.174 0.000 1.577 178 M HN 0.424 nan 8.290 nan 0.000 0.439 179 F N 2.738 122.558 119.950 -0.216 0.000 2.436 179 F HA 0.538 5.067 4.527 0.003 0.000 0.340 179 F C -0.610 174.951 175.800 -0.399 0.000 1.113 179 F CA -0.326 57.602 58.000 -0.120 0.000 1.022 179 F CB 1.082 40.020 39.000 -0.104 0.000 1.128 179 F HN 0.356 nan 8.300 nan 0.000 0.466 180 F N 2.501 122.546 119.950 0.158 0.000 2.453 180 F HA 0.337 4.866 4.527 0.003 0.000 0.358 180 F C -0.542 175.320 175.800 0.104 0.000 1.129 180 F CA -0.847 57.208 58.000 0.092 0.000 1.200 180 F CB 0.749 39.762 39.000 0.022 0.000 1.431 180 F HN 0.276 nan 8.300 nan 0.000 0.503 181 C N 2.896 122.335 119.300 0.232 0.000 2.225 181 C HA 0.415 4.876 4.460 0.002 0.000 0.328 181 C C 0.093 175.244 174.990 0.268 0.000 1.187 181 C CA -0.874 58.249 59.018 0.176 0.000 1.665 181 C CB -1.754 26.129 27.740 0.238 0.000 2.253 181 C HN 0.780 nan 8.230 nan 0.000 0.497 182 F N 2.845 122.911 119.950 0.193 0.000 2.797 182 F HA -0.146 4.382 4.527 0.002 0.000 0.273 182 F C -1.402 174.489 175.800 0.153 0.000 1.020 182 F CA -0.267 57.831 58.000 0.164 0.000 0.961 182 F CB -1.475 37.602 39.000 0.128 0.000 1.020 182 F HN 0.466 nan 8.300 nan 0.000 0.840 183 P HA 0.057 nan 4.420 nan 0.000 0.274 183 P C 0.041 177.450 177.300 0.181 0.000 1.231 183 P CA -0.167 63.069 63.100 0.226 0.000 0.790 183 P CB 0.903 32.746 31.700 0.240 0.000 0.951 184 D N 2.523 123.005 120.400 0.136 0.000 2.383 184 D HA 0.173 4.814 4.640 0.002 0.000 0.252 184 D C -1.609 174.719 176.300 0.047 0.000 1.166 184 D CA -0.360 53.694 54.000 0.091 0.000 0.879 184 D CB 0.555 41.395 40.800 0.066 0.000 1.164 184 D HN 0.300 nan 8.370 nan 0.000 0.462 193 K N 1.374 121.849 120.400 0.125 0.000 1.965 193 K HA -0.027 4.294 4.320 0.002 0.000 0.214 193 K C 1.967 178.609 176.600 0.069 0.000 1.046 193 K CA 1.707 58.038 56.287 0.074 0.000 0.944 193 K CB 0.202 32.736 32.500 0.057 0.000 0.726 193 K HN 0.362 nan 8.250 nan 0.000 0.441 194 A N 0.975 123.837 122.820 0.069 0.000 1.898 194 A HA -0.101 4.221 4.320 0.002 0.000 0.216 194 A C 0.601 178.212 177.584 0.045 0.000 1.181 194 A CA 1.403 53.473 52.037 0.055 0.000 0.620 194 A CB -0.221 18.817 19.000 0.064 0.000 0.819 194 A HN 0.536 nan 8.150 nan 0.000 0.442 195 R N -2.084 118.443 120.500 0.045 0.000 2.690 195 R HA 0.525 4.867 4.340 0.002 0.000 0.269 195 R C -1.119 175.170 176.300 -0.018 0.000 1.037 195 R CA -0.782 55.329 56.100 0.019 0.000 0.877 195 R CB 0.001 30.303 30.300 0.004 0.000 1.255 195 R HN -0.045 nan 8.270 nan 0.000 0.467 196 I N 2.434 122.996 120.570 -0.014 0.000 2.696 196 I HA 0.190 4.362 4.170 0.002 0.000 0.284 196 I C 0.678 176.618 176.117 -0.296 0.000 1.129 196 I CA -0.356 60.905 61.300 -0.065 0.000 1.410 196 I CB 0.107 38.149 38.000 0.070 0.000 1.399 196 I HN 0.578 nan 8.210 nan 0.000 0.579 197 I N 5.196 125.366 120.570 -0.667 0.000 2.496 197 I HA 0.198 4.369 4.170 0.002 0.000 0.285 197 I C 0.415 176.459 176.117 -0.121 0.000 1.080 197 I CA 0.493 61.572 61.300 -0.367 0.000 1.404 197 I CB 0.727 38.549 38.000 -0.298 0.000 1.403 197 I HN 0.659 nan 8.210 nan 0.000 0.539 198 T N 3.694 118.173 114.554 -0.125 0.000 2.762 198 T HA 0.165 4.517 4.350 0.002 0.000 0.301 198 T C 0.795 175.437 174.700 -0.098 0.000 1.299 198 T CA -0.707 61.340 62.100 -0.089 0.000 1.005 198 T CB 1.411 70.255 68.868 -0.039 0.000 1.377 198 T HN 0.454 nan 8.240 nan 0.000 0.504 199 N N 0.740 119.425 118.700 -0.025 0.000 2.192 199 N HA -0.120 4.621 4.740 0.002 0.000 0.188 199 N C 1.726 177.294 175.510 0.097 0.000 1.013 199 N CA 1.631 54.727 53.050 0.075 0.000 0.863 199 N CB -0.321 38.227 38.487 0.102 0.000 0.990 199 N HN 0.548 nan 8.380 nan 0.000 0.430 200 T N 2.129 116.699 114.554 0.027 0.000 2.759 200 T HA -0.103 4.248 4.350 0.002 0.000 0.269 200 T C 1.951 176.625 174.700 -0.043 0.000 1.042 200 T CA 0.446 62.557 62.100 0.018 0.000 1.140 200 T CB -0.130 68.739 68.868 0.001 0.000 0.864 200 T HN 0.223 nan 8.240 nan 0.000 0.455 201 L N 0.480 121.619 121.223 -0.140 0.000 2.056 201 L HA -0.008 4.334 4.340 0.002 0.000 0.207 201 L C 2.294 178.832 176.870 -0.554 0.000 1.078 201 L CA 1.497 56.133 54.840 -0.341 0.000 0.749 201 L CB -0.371 41.477 42.059 -0.351 0.000 0.901 201 L HN 0.325 nan 8.230 nan 0.000 0.433 202 L N -1.072 119.954 121.223 -0.328 0.000 2.141 202 L HA -0.188 4.153 4.340 0.002 0.000 0.209 202 L C 2.569 179.397 176.870 -0.070 0.000 1.094 202 L CA 0.818 55.517 54.840 -0.236 0.000 0.763 202 L CB -0.362 41.553 42.059 -0.239 0.000 0.908 202 L HN 0.199 nan 8.230 nan 0.000 0.437 203 S N -0.372 115.374 115.700 0.076 0.000 2.402 203 S HA -0.154 4.317 4.470 0.002 0.000 0.229 203 S C 1.789 176.530 174.600 0.234 0.000 1.021 203 S CA 1.065 59.480 58.200 0.358 0.000 0.974 203 S CB -0.048 63.396 63.200 0.406 0.000 0.800 203 S HN 0.461 nan 8.310 nan 0.000 0.484 204 E N -0.056 120.171 120.200 0.045 0.000 2.152 204 E HA -0.092 4.259 4.350 0.002 0.000 0.192 204 E C 1.553 178.279 176.600 0.210 0.000 0.983 204 E CA 0.963 57.377 56.400 0.023 0.000 0.818 204 E CB -0.191 29.431 29.700 -0.129 0.000 0.758 204 E HN 0.659 nan 8.360 nan 0.000 0.467 205 Y N 0.497 120.899 120.300 0.170 0.000 2.145 205 Y HA -0.210 4.341 4.550 0.003 0.000 0.286 205 Y C 2.598 178.642 175.900 0.240 0.000 1.145 205 Y CA 0.205 58.429 58.100 0.208 0.000 1.148 205 Y CB -0.117 38.448 38.460 0.175 0.000 0.981 205 Y HN 0.101 nan 8.280 nan 0.000 0.507 206 A N -0.298 122.759 122.820 0.396 0.000 1.933 206 A HA -0.270 4.051 4.320 0.002 0.000 0.218 206 A C 1.932 179.609 177.584 0.155 0.000 1.175 206 A CA 1.550 53.669 52.037 0.137 0.000 0.628 206 A CB -1.252 17.664 19.000 -0.140 0.000 0.814 206 A HN 0.627 nan 8.150 nan 0.000 0.444 207 Y N 0.899 121.282 120.300 0.139 0.000 2.181 207 Y HA -0.190 4.361 4.550 0.002 0.000 0.288 207 Y C 2.347 178.304 175.900 0.095 0.000 1.146 207 Y CA 2.235 60.404 58.100 0.116 0.000 1.164 207 Y CB -0.076 38.441 38.460 0.095 0.000 0.982 207 Y HN 0.217 nan 8.280 nan 0.000 0.515 208 V N -1.553 118.492 119.914 0.218 0.000 3.541 208 V HA 0.106 4.227 4.120 0.002 0.000 0.267 208 V C 0.623 176.722 176.094 0.008 0.000 1.213 208 V CA 0.237 62.619 62.300 0.137 0.000 1.149 208 V CB -0.573 31.438 31.823 0.313 0.000 0.822 208 V HN 0.180 nan 8.190 nan 0.000 0.462 209 L N 2.928 124.162 121.223 0.019 0.000 2.275 209 L HA 0.416 4.757 4.340 0.002 0.000 0.288 209 L C 0.605 177.432 176.870 -0.073 0.000 1.046 209 L CA -0.717 54.110 54.840 -0.023 0.000 0.805 209 L CB 1.513 43.604 42.059 0.053 0.000 1.193 209 L HN 0.433 nan 8.230 nan 0.000 0.426 210 K N 3.731 124.078 120.400 -0.087 0.000 2.469 210 K HA 0.048 4.369 4.320 0.002 0.000 0.274 210 K C -0.422 176.122 176.600 -0.093 0.000 0.983 210 K CA -0.275 55.957 56.287 -0.092 0.000 0.974 210 K CB 0.509 32.961 32.500 -0.080 0.000 0.913 210 K HN 0.476 nan 8.250 nan 0.000 0.493 211 E N 0.767 120.908 120.200 -0.099 0.000 2.417 211 E HA 0.025 4.376 4.350 0.002 0.000 0.261 211 E C 0.750 177.303 176.600 -0.079 0.000 1.000 211 E CA 0.699 57.038 56.400 -0.102 0.000 0.919 211 E CB 0.274 29.916 29.700 -0.097 0.000 0.955 211 E HN 0.924 nan 8.360 nan 0.000 0.455 212 G N 2.690 111.441 108.800 -0.081 0.000 2.175 212 G HA2 -0.251 3.710 3.960 0.002 0.000 0.244 212 G HA3 -0.251 3.710 3.960 0.002 0.000 0.244 212 G C 0.601 175.471 174.900 -0.050 0.000 0.982 212 G CA -0.283 44.782 45.100 -0.058 0.000 0.641 212 G HN 0.812 nan 8.290 nan 0.000 0.527 213 G N -0.990 107.774 108.800 -0.061 0.000 2.634 213 G HA2 0.624 4.585 3.960 0.002 0.000 0.255 213 G HA3 0.624 4.585 3.960 0.002 0.000 0.255 213 G C 0.005 174.855 174.900 -0.083 0.000 1.205 213 G CA 0.450 45.518 45.100 -0.054 0.000 0.884 213 G HN 1.532 nan 8.290 nan 0.000 0.549 214 V N 0.305 120.141 119.914 -0.130 0.000 2.735 214 V HA 0.660 4.782 4.120 0.002 0.000 0.310 214 V C -0.638 175.228 176.094 -0.380 0.000 1.061 214 V CA -0.788 61.318 62.300 -0.322 0.000 0.913 214 V CB 1.998 33.465 31.823 -0.593 0.000 1.005 214 V HN 0.547 nan 8.190 nan 0.000 0.428 215 V N 7.380 127.108 119.914 -0.311 0.000 2.383 215 V HA 0.476 4.598 4.120 0.002 0.000 0.275 215 V C -0.833 175.051 176.094 -0.349 0.000 1.036 215 V CA -0.239 61.929 62.300 -0.220 0.000 0.889 215 V CB 1.065 32.783 31.823 -0.174 0.000 0.985 215 V HN 0.855 nan 8.190 nan 0.000 0.459 216 Y N 2.465 122.650 120.300 -0.191 0.000 2.341 216 Y HA 0.615 5.167 4.550 0.003 0.000 0.337 216 Y C 0.605 176.553 175.900 0.080 0.000 1.014 216 Y CA -0.548 57.477 58.100 -0.126 0.000 1.111 216 Y CB 2.016 40.249 38.460 -0.379 0.000 1.194 216 Y HN 0.470 nan 8.280 nan 0.000 0.462 217 T N 5.283 119.981 114.554 0.239 0.000 2.881 217 T HA 0.649 5.000 4.350 0.002 0.000 0.290 217 T C -1.415 173.382 174.700 0.162 0.000 1.000 217 T CA -0.547 61.671 62.100 0.198 0.000 0.978 217 T CB 0.726 69.666 68.868 0.121 0.000 0.997 217 T HN 0.612 nan 8.240 nan 0.000 0.443 218 I N 2.739 123.342 120.570 0.055 0.000 2.692 218 I HA 0.709 4.880 4.170 0.002 0.000 0.293 218 I C -1.181 174.719 176.117 -0.362 0.000 1.200 218 I CA -0.141 61.085 61.300 -0.123 0.000 1.036 218 I CB 2.266 40.116 38.000 -0.250 0.000 1.258 218 I HN 0.659 nan 8.210 nan 0.000 0.421 219 T N 3.402 117.852 114.554 -0.173 0.000 2.840 219 T HA 0.239 4.591 4.350 0.002 0.000 0.317 219 T C -0.427 174.469 174.700 0.327 0.000 1.401 219 T CA -0.413 61.688 62.100 0.002 0.000 1.028 219 T CB 1.323 70.311 68.868 0.200 0.000 1.317 219 T HN 0.746 nan 8.240 nan 0.000 0.495 220 D N 1.516 122.208 120.400 0.488 0.000 2.339 220 D HA 0.082 4.723 4.640 0.002 0.000 0.217 220 D C 0.473 177.082 176.300 0.516 0.000 1.050 220 D CA 0.186 54.459 54.000 0.454 0.000 0.856 220 D CB 0.090 41.102 40.800 0.353 0.000 0.922 220 D HN 0.268 nan 8.370 nan 0.000 0.518 221 V N 1.884 122.040 119.914 0.405 0.000 2.288 221 V HA 0.098 4.220 4.120 0.002 0.000 0.266 221 V C 1.624 177.761 176.094 0.072 0.000 1.048 221 V CA -0.726 61.715 62.300 0.236 0.000 0.842 221 V CB 0.994 32.918 31.823 0.167 0.000 1.064 221 V HN -0.010 nan 8.190 nan 0.000 0.472 222 K N 2.875 123.191 120.400 -0.140 0.000 2.089 222 K HA -0.248 4.073 4.320 0.002 0.000 0.210 222 K C 1.287 177.768 176.600 -0.198 0.000 1.048 222 K CA 2.407 58.334 56.287 -0.599 0.000 0.926 222 K CB 0.128 32.331 32.500 -0.496 0.000 0.714 222 K HN 0.711 nan 8.250 nan 0.000 0.448 223 D N 0.252 120.620 120.400 -0.052 0.000 2.144 223 D HA -0.142 4.499 4.640 0.002 0.000 0.200 223 D C 1.677 178.030 176.300 0.089 0.000 0.978 223 D CA 0.712 54.723 54.000 0.019 0.000 0.833 223 D CB -0.043 40.766 40.800 0.015 0.000 0.961 223 D HN 0.134 nan 8.370 nan 0.000 0.470 224 L N -0.130 121.147 121.223 0.091 0.000 2.056 224 L HA -0.100 4.242 4.340 0.002 0.000 0.207 224 L C 2.110 179.115 176.870 0.225 0.000 1.078 224 L CA 1.799 56.732 54.840 0.155 0.000 0.749 224 L CB -0.728 41.406 42.059 0.125 0.000 0.901 224 L HN 0.110 nan 8.230 nan 0.000 0.433 225 H N -0.261 118.840 119.070 0.052 0.000 2.319 225 H HA -0.173 4.384 4.556 0.002 0.000 0.299 225 H C 1.999 177.350 175.328 0.038 0.000 1.092 225 H CA 2.407 58.472 56.048 0.029 0.000 1.302 225 H CB 0.044 29.739 29.762 -0.112 0.000 1.373 225 H HN 0.532 nan 8.280 nan 0.000 0.497 226 E N -1.116 119.101 120.200 0.027 0.000 2.208 226 E HA -0.158 4.194 4.350 0.002 0.000 0.193 226 E C 1.755 178.370 176.600 0.025 0.000 0.988 226 E CA 0.657 57.047 56.400 -0.016 0.000 0.828 226 E CB -0.219 29.504 29.700 0.038 0.000 0.763 226 E HN 0.637 nan 8.360 nan 0.000 0.478 227 W N 1.262 122.532 121.300 -0.049 0.000 2.407 227 W HA -0.090 4.571 4.660 0.002 0.000 0.305 227 W C 1.968 178.525 176.519 0.063 0.000 1.196 227 W CA 1.238 58.602 57.345 0.032 0.000 1.311 227 W CB -0.058 29.442 29.460 0.066 0.000 1.135 227 W HN -0.093 nan 8.180 nan 0.000 0.514 228 M N -0.150 119.505 119.600 0.092 0.000 2.080 228 M HA -0.260 4.222 4.480 0.002 0.000 0.260 228 M C 1.887 177.979 176.300 -0.345 0.000 1.068 228 M CA 2.016 57.191 55.300 -0.209 0.000 1.109 228 M CB -1.075 31.481 32.600 -0.073 0.000 1.342 228 M HN -0.125 nan 8.290 nan 0.000 0.405 229 V N 0.664 120.417 119.914 -0.267 0.000 2.287 229 V HA -0.325 3.796 4.120 0.002 0.000 0.248 229 V C 2.343 178.300 176.094 -0.229 0.000 1.053 229 V CA 2.157 64.345 62.300 -0.187 0.000 1.027 229 V CB -0.814 30.898 31.823 -0.186 0.000 0.646 229 V HN 0.490 nan 8.190 nan 0.000 0.447 230 K N -0.469 119.756 120.400 -0.290 0.000 2.044 230 K HA -0.261 4.061 4.320 0.002 0.000 0.210 230 K C 2.067 178.360 176.600 -0.511 0.000 1.049 230 K CA 2.355 58.410 56.287 -0.386 0.000 0.927 230 K CB -0.249 31.961 32.500 -0.485 0.000 0.713 230 K HN 0.648 nan 8.250 nan 0.000 0.443 231 H N -0.167 118.603 119.070 -0.500 0.000 2.448 231 H HA 0.060 4.617 4.556 0.002 0.000 0.292 231 H C 1.902 176.967 175.328 -0.439 0.000 1.035 231 H CA 1.151 56.907 56.048 -0.487 0.000 1.349 231 H CB 0.126 29.465 29.762 -0.704 0.000 1.425 231 H HN 0.081 nan 8.280 nan 0.000 0.539 232 L N 0.847 121.750 121.223 -0.532 0.000 2.046 232 L HA -0.176 4.166 4.340 0.002 0.000 0.208 232 L C 2.420 178.976 176.870 -0.523 0.000 1.077 232 L CA 1.701 56.032 54.840 -0.848 0.000 0.747 232 L CB -0.310 40.670 42.059 -1.798 0.000 0.896 232 L HN 0.530 nan 8.230 nan 0.000 0.432 233 E N -0.210 119.812 120.200 -0.297 0.000 2.216 233 E HA -0.211 4.140 4.350 0.002 0.000 0.192 233 E C 1.687 178.273 176.600 -0.024 0.000 0.988 233 E CA 0.821 57.227 56.400 0.010 0.000 0.834 233 E CB -0.172 29.587 29.700 0.099 0.000 0.772 233 E HN 0.537 nan 8.360 nan 0.000 0.479 234 E N 0.529 120.673 120.200 -0.093 0.000 2.107 234 E HA -0.100 4.251 4.350 0.002 0.000 0.191 234 E C 0.736 177.313 176.600 -0.038 0.000 0.982 234 E CA 0.366 56.717 56.400 -0.082 0.000 0.809 234 E CB -0.089 29.534 29.700 -0.129 0.000 0.756 234 E HN 0.284 nan 8.360 nan 0.000 0.459 235 H N 0.905 119.935 119.070 -0.066 0.000 2.964 235 H HA -0.012 4.545 4.556 0.002 0.000 0.328 235 H C -1.840 173.475 175.328 -0.022 0.000 1.030 235 H CA -1.220 54.822 56.048 -0.010 0.000 1.445 235 H CB 1.235 31.065 29.762 0.112 0.000 1.449 235 H HN -0.043 nan 8.280 nan 0.000 0.581 236 P HA -0.045 nan 4.420 nan 0.000 0.241 236 P C 0.843 178.186 177.300 0.072 0.000 1.191 236 P CA 0.294 63.316 63.100 -0.130 0.000 0.771 236 P CB 0.444 31.837 31.700 -0.511 0.000 0.929 237 L N -1.970 119.332 121.223 0.133 0.000 2.667 237 L HA 0.321 4.662 4.340 0.002 0.000 0.232 237 L C 0.118 176.706 176.870 -0.469 0.000 1.138 237 L CA -0.048 54.691 54.840 -0.169 0.000 0.921 237 L CB -0.941 40.885 42.059 -0.390 0.000 1.180 237 L HN -0.151 nan 8.230 nan 0.000 0.487 238 F N -0.778 119.220 119.950 0.080 0.000 2.520 238 F HA 0.525 5.054 4.527 0.002 0.000 0.322 238 F C 0.232 176.137 175.800 0.175 0.000 1.103 238 F CA -0.874 57.152 58.000 0.044 0.000 0.926 238 F CB 2.048 40.956 39.000 -0.153 0.000 1.154 238 F HN -0.220 nan 8.300 nan 0.000 0.453 239 E N 2.816 123.256 120.200 0.401 0.000 2.246 239 E HA 0.321 4.672 4.350 0.002 0.000 0.266 239 E C -0.961 175.634 176.600 -0.007 0.000 0.880 239 E CA -0.744 55.782 56.400 0.210 0.000 0.762 239 E CB 1.359 31.078 29.700 0.031 0.000 1.180 239 E HN 0.445 nan 8.360 nan 0.000 0.416 240 R N 4.096 124.430 120.500 -0.275 0.000 2.491 240 R HA 0.268 4.610 4.340 0.002 0.000 0.283 240 R C -0.292 175.677 176.300 -0.551 0.000 1.072 240 R CA -0.254 55.299 56.100 -0.913 0.000 1.048 240 R CB 0.382 30.143 30.300 -0.899 0.000 0.983 240 R HN 0.611 nan 8.270 nan 0.000 0.450 241 L N 2.320 123.159 121.223 -0.640 0.000 2.418 241 L HA 0.169 4.510 4.340 0.002 0.000 0.265 241 L C 0.921 177.633 176.870 -0.264 0.000 1.143 241 L CA -0.246 54.279 54.840 -0.524 0.000 0.809 241 L CB 1.426 42.934 42.059 -0.918 0.000 1.124 241 L HN 0.735 nan 8.230 nan 0.000 0.456 242 S N 1.123 116.769 115.700 -0.090 0.000 2.614 242 S HA 0.171 4.642 4.470 0.002 0.000 0.265 242 S C 0.841 175.496 174.600 0.091 0.000 1.303 242 S CA -0.635 57.570 58.200 0.008 0.000 1.000 242 S CB 0.943 64.174 63.200 0.050 0.000 0.935 242 S HN 0.625 nan 8.310 nan 0.000 0.551 243 K N 0.886 121.328 120.400 0.070 0.000 2.074 243 K HA -0.173 4.148 4.320 0.002 0.000 0.209 243 K C 2.096 178.764 176.600 0.113 0.000 1.048 243 K CA 1.828 58.168 56.287 0.089 0.000 0.926 243 K CB -0.312 32.225 32.500 0.061 0.000 0.713 243 K HN 0.699 nan 8.250 nan 0.000 0.444 244 E N 0.117 120.381 120.200 0.106 0.000 2.058 244 E HA -0.218 4.133 4.350 0.002 0.000 0.194 244 E C 1.808 178.482 176.600 0.124 0.000 0.997 244 E CA 1.196 57.652 56.400 0.093 0.000 0.801 244 E CB -0.142 29.605 29.700 0.079 0.000 0.746 244 E HN 0.398 nan 8.360 nan 0.000 0.450 245 W N 1.898 123.195 121.300 -0.004 0.000 2.333 245 W HA -0.221 4.440 4.660 0.003 0.000 0.316 245 W C 1.968 178.500 176.519 0.022 0.000 1.215 245 W CA 1.942 59.288 57.345 0.001 0.000 1.278 245 W CB -0.003 29.443 29.460 -0.023 0.000 1.154 245 W HN 0.054 nan 8.180 nan 0.000 0.486 246 E N -0.171 120.294 120.200 0.441 0.000 2.070 246 E HA -0.295 4.057 4.350 0.002 0.000 0.197 246 E C 1.813 178.474 176.600 0.102 0.000 1.004 246 E CA 1.926 58.514 56.400 0.314 0.000 0.805 246 E CB -0.516 29.335 29.700 0.251 0.000 0.744 246 E HN 0.490 nan 8.360 nan 0.000 0.451 247 E N 0.350 120.591 120.200 0.068 0.000 2.265 247 E HA -0.085 4.267 4.350 0.002 0.000 0.196 247 E C 1.223 177.805 176.600 -0.030 0.000 0.996 247 E CA 0.488 56.902 56.400 0.024 0.000 0.832 247 E CB 0.056 29.772 29.700 0.027 0.000 0.756 247 E HN 0.192 nan 8.360 nan 0.000 0.491 248 N N 0.973 119.615 118.700 -0.096 0.000 2.214 248 N HA -0.002 4.739 4.740 0.002 0.000 0.214 248 N C -0.777 174.589 175.510 -0.241 0.000 1.132 248 N CA 0.128 53.087 53.050 -0.151 0.000 0.856 248 N CB 0.568 38.959 38.487 -0.161 0.000 1.020 248 N HN 0.076 nan 8.380 nan 0.000 0.509 249 D N 0.364 120.611 120.400 -0.254 0.000 2.233 249 D HA 0.083 4.724 4.640 0.002 0.000 0.240 249 D C 1.064 177.325 176.300 -0.064 0.000 1.074 249 D CA -0.338 53.490 54.000 -0.286 0.000 0.838 249 D CB 1.611 42.130 40.800 -0.468 0.000 1.124 249 D HN -0.183 nan 8.370 nan 0.000 0.475 250 E N 2.168 122.353 120.200 -0.024 0.000 2.204 250 E HA -0.114 4.237 4.350 0.002 0.000 0.194 250 E C 1.207 177.871 176.600 0.107 0.000 0.989 250 E CA 1.118 57.538 56.400 0.033 0.000 0.824 250 E CB -0.156 29.552 29.700 0.013 0.000 0.756 250 E HN 0.636 nan 8.360 nan 0.000 0.477 251 C N -0.949 118.450 119.300 0.165 0.000 2.457 251 C HA 0.011 4.472 4.460 0.002 0.000 0.278 251 C C 2.577 177.663 174.990 0.161 0.000 1.309 251 C CA 0.482 59.592 59.018 0.154 0.000 1.735 251 C CB -0.743 26.994 27.740 -0.005 0.000 1.992 251 C HN 0.275 nan 8.230 nan 0.000 0.493 252 V N 1.319 121.363 119.914 0.217 0.000 2.287 252 V HA -0.256 3.865 4.120 0.002 0.000 0.248 252 V C 2.459 178.644 176.094 0.150 0.000 1.053 252 V CA 1.863 64.304 62.300 0.235 0.000 1.027 252 V CB -0.658 31.311 31.823 0.243 0.000 0.646 252 V HN 0.566 nan 8.190 nan 0.000 0.447 253 K N -0.169 120.294 120.400 0.104 0.000 1.987 253 K HA -0.185 4.136 4.320 0.002 0.000 0.216 253 K C 2.094 178.738 176.600 0.073 0.000 1.051 253 K CA 2.055 58.386 56.287 0.073 0.000 0.942 253 K CB -0.461 32.065 32.500 0.043 0.000 0.722 253 K HN 0.345 nan 8.250 nan 0.000 0.444 254 I N 1.250 121.860 120.570 0.066 0.000 2.151 254 I HA -0.356 3.816 4.170 0.002 0.000 0.243 254 I C 2.722 178.872 176.117 0.054 0.000 1.080 254 I CA 1.392 62.721 61.300 0.048 0.000 1.339 254 I CB -0.218 37.802 38.000 0.033 0.000 1.039 254 I HN 0.333 nan 8.210 nan 0.000 0.409 255 M N 0.330 119.977 119.600 0.077 0.000 2.279 255 M HA -0.214 4.267 4.480 0.002 0.000 0.264 255 M C 2.318 178.718 176.300 0.167 0.000 1.062 255 M CA 1.650 57.016 55.300 0.111 0.000 1.099 255 M CB -0.178 32.548 32.600 0.210 0.000 1.394 255 M HN 0.115 nan 8.290 nan 0.000 0.426 256 R N -0.043 120.548 120.500 0.152 0.000 2.148 256 R HA -0.068 4.273 4.340 0.002 0.000 0.227 256 R C 0.561 176.987 176.300 0.211 0.000 1.103 256 R CA 1.213 57.419 56.100 0.177 0.000 0.983 256 R CB -0.072 30.302 30.300 0.123 0.000 0.874 256 R HN 0.413 nan 8.270 nan 0.000 0.451 257 N N -1.868 116.922 118.700 0.149 0.000 2.193 257 N HA 0.150 4.891 4.740 0.002 0.000 0.236 257 N C 0.044 175.600 175.510 0.078 0.000 1.347 257 N CA 0.136 53.251 53.050 0.108 0.000 0.812 257 N CB 0.915 39.443 38.487 0.068 0.000 1.297 257 N HN 0.061 nan 8.380 nan 0.000 0.499 258 A N -0.552 122.322 122.820 0.090 0.000 2.067 258 A HA 0.082 4.403 4.320 0.002 0.000 0.217 258 A C 1.091 178.712 177.584 0.061 0.000 1.156 258 A CA 1.285 53.358 52.037 0.060 0.000 0.683 258 A CB -0.390 18.631 19.000 0.035 0.000 0.808 258 A HN 0.343 nan 8.150 nan 0.000 0.455 259 T N -3.653 110.951 114.554 0.083 0.000 2.918 259 T HA 0.425 4.776 4.350 0.002 0.000 0.286 259 T C 0.552 175.257 174.700 0.007 0.000 1.026 259 T CA -0.269 61.874 62.100 0.073 0.000 1.031 259 T CB 1.431 70.379 68.868 0.133 0.000 1.046 259 T HN 0.323 nan 8.240 nan 0.000 0.479 260 E N 1.197 121.411 120.200 0.023 0.000 2.086 260 E HA -0.228 4.123 4.350 0.002 0.000 0.200 260 E C 1.766 178.308 176.600 -0.096 0.000 1.012 260 E CA 1.692 58.083 56.400 -0.016 0.000 0.812 260 E CB -0.031 29.691 29.700 0.036 0.000 0.743 260 E HN 0.779 nan 8.360 nan 0.000 0.453 261 E N 0.101 120.213 120.200 -0.147 0.000 2.150 261 E HA -0.115 4.237 4.350 0.002 0.000 0.193 261 E C 2.225 178.409 176.600 -0.694 0.000 0.985 261 E CA 0.903 57.093 56.400 -0.350 0.000 0.814 261 E CB -0.165 29.338 29.700 -0.328 0.000 0.752 261 E HN 0.344 nan 8.360 nan 0.000 0.466 262 G N 1.695 110.099 108.800 -0.659 0.000 2.403 262 G HA2 -0.219 3.742 3.960 0.002 0.000 0.216 262 G HA3 -0.219 3.742 3.960 0.002 0.000 0.216 262 G C 1.510 176.299 174.900 -0.185 0.000 1.154 262 G CA 0.270 45.069 45.100 -0.503 0.000 0.784 262 G HN 0.126 nan 8.290 nan 0.000 0.538 263 K N 0.448 120.774 120.400 -0.124 0.000 2.217 263 K HA 0.038 4.360 4.320 0.002 0.000 0.202 263 K C 2.412 178.961 176.600 -0.084 0.000 1.051 263 K CA 0.768 57.013 56.287 -0.070 0.000 0.952 263 K CB -0.029 32.444 32.500 -0.045 0.000 0.736 263 K HN 0.185 nan 8.250 nan 0.000 0.453 264 K N 0.800 121.125 120.400 -0.124 0.000 1.991 264 K HA -0.147 4.174 4.320 0.002 0.000 0.212 264 K C 2.167 178.712 176.600 -0.091 0.000 1.049 264 K CA 1.533 57.757 56.287 -0.105 0.000 0.932 264 K CB -0.483 31.942 32.500 -0.125 0.000 0.717 264 K HN 0.015 nan 8.250 nan 0.000 0.441 265 V N 2.619 122.455 119.914 -0.131 0.000 2.332 265 V HA -0.296 3.825 4.120 0.002 0.000 0.248 265 V C 2.194 178.272 176.094 -0.027 0.000 1.055 265 V CA 2.445 64.706 62.300 -0.066 0.000 1.038 265 V CB -0.481 31.316 31.823 -0.045 0.000 0.651 265 V HN 0.494 nan 8.190 nan 0.000 0.450 266 E N -0.226 119.958 120.200 -0.027 0.000 2.153 266 E HA -0.298 4.053 4.350 0.002 0.000 0.194 266 E C 2.310 178.901 176.600 -0.015 0.000 0.988 266 E CA 1.392 57.785 56.400 -0.012 0.000 0.811 266 E CB -0.514 29.183 29.700 -0.005 0.000 0.746 266 E HN 0.581 nan 8.360 nan 0.000 0.466 267 R N 0.746 121.232 120.500 -0.023 0.000 2.081 267 R HA -0.017 4.324 4.340 0.002 0.000 0.235 267 R C 1.755 178.047 176.300 -0.014 0.000 1.131 267 R CA 1.393 57.481 56.100 -0.020 0.000 0.960 267 R CB 0.104 30.389 30.300 -0.026 0.000 0.856 267 R HN 0.009 nan 8.270 nan 0.000 0.436 268 K N 0.841 121.233 120.400 -0.014 0.000 2.551 268 K HA -0.004 4.317 4.320 0.002 0.000 0.192 268 K C 0.125 176.725 176.600 0.001 0.000 1.027 268 K CA 0.424 56.709 56.287 -0.005 0.000 1.059 268 K CB 0.232 32.731 32.500 -0.001 0.000 0.831 268 K HN 0.205 nan 8.250 nan 0.000 0.508 269 K N -1.183 119.215 120.400 -0.003 0.000 3.349 269 K HA -0.165 4.157 4.320 0.002 0.000 0.310 269 K C 0.736 177.335 176.600 -0.003 0.000 1.267 269 K CA 0.733 57.018 56.287 -0.003 0.000 0.920 269 K CB -2.068 30.432 32.500 0.001 0.000 1.240 269 K HN 0.398 nan 8.250 nan 0.000 0.453 270 G N 0.905 109.706 108.800 0.002 0.000 2.634 270 G HA2 0.255 4.216 3.960 0.002 0.000 0.255 270 G HA3 0.255 4.216 3.960 0.002 0.000 0.255 270 G C -0.228 174.649 174.900 -0.039 0.000 1.205 270 G CA -0.390 44.714 45.100 0.007 0.000 0.884 270 G HN 0.124 nan 8.290 nan 0.000 0.549 271 D N -0.235 120.106 120.400 -0.097 0.000 2.193 271 D HA 0.334 4.975 4.640 0.002 0.000 0.249 271 D C -0.156 175.892 176.300 -0.420 0.000 1.034 271 D CA -0.027 53.779 54.000 -0.322 0.000 0.902 271 D CB 1.867 42.347 40.800 -0.533 0.000 1.182 271 D HN 0.201 nan 8.370 nan 0.000 0.436 272 K N 1.614 121.751 120.400 -0.440 0.000 2.449 272 K HA 0.305 4.627 4.320 0.002 0.000 0.257 272 K C -0.772 175.589 176.600 -0.398 0.000 0.989 272 K CA -0.577 55.555 56.287 -0.257 0.000 0.916 272 K CB 0.875 33.368 32.500 -0.012 0.000 1.136 272 K HN 0.224 nan 8.250 nan 0.000 0.439 273 F N 2.295 122.207 119.950 -0.063 0.000 2.390 273 F HA 0.203 4.732 4.527 0.002 0.000 0.361 273 F C 0.453 176.239 175.800 -0.022 0.000 1.124 273 F CA -0.927 56.936 58.000 -0.228 0.000 1.149 273 F CB 0.789 39.425 39.000 -0.608 0.000 1.160 273 F HN 0.053 nan 8.300 nan 0.000 0.501 274 V N 3.028 123.049 119.914 0.177 0.000 2.547 274 V HA 0.879 5.000 4.120 0.002 0.000 0.299 274 V C -0.155 176.126 176.094 0.312 0.000 1.040 274 V CA -0.786 61.647 62.300 0.221 0.000 0.913 274 V CB 1.593 33.509 31.823 0.155 0.000 0.992 274 V HN 0.866 nan 8.190 nan 0.000 0.449 275 A N 3.198 126.163 122.820 0.241 0.000 2.513 275 A HA 0.710 5.031 4.320 0.002 0.000 0.296 275 A C -1.075 176.535 177.584 0.042 0.000 1.052 275 A CA -0.395 51.717 52.037 0.126 0.000 0.714 275 A CB 1.301 20.384 19.000 0.139 0.000 1.279 275 A HN 0.797 nan 8.150 nan 0.000 0.397 276 C N 1.109 120.308 119.300 -0.168 0.000 2.563 276 C HA 0.891 5.352 4.460 0.002 0.000 0.314 276 C C -0.818 173.843 174.990 -0.548 0.000 1.199 276 C CA -0.615 58.241 59.018 -0.269 0.000 1.564 276 C CB 0.615 28.172 27.740 -0.306 0.000 2.173 276 C HN 0.697 nan 8.230 nan 0.000 0.485 277 F N 0.716 120.447 119.950 -0.366 0.000 2.556 277 F HA 0.498 5.026 4.527 0.002 0.000 0.314 277 F C 0.600 176.259 175.800 -0.236 0.000 1.106 277 F CA -0.316 57.531 58.000 -0.255 0.000 0.911 277 F CB 1.784 40.695 39.000 -0.149 0.000 1.190 277 F HN 0.447 nan 8.300 nan 0.000 0.448 278 T N 2.816 117.330 114.554 -0.067 0.000 2.889 278 T HA 0.263 4.614 4.350 0.002 0.000 0.291 278 T C 0.065 174.784 174.700 0.031 0.000 0.995 278 T CA -0.719 61.324 62.100 -0.094 0.000 1.092 278 T CB 0.927 69.683 68.868 -0.188 0.000 0.954 278 T HN 0.309 nan 8.240 nan 0.000 0.506 279 R N 3.400 123.866 120.500 -0.057 0.000 2.248 279 R HA 0.228 4.569 4.340 0.002 0.000 0.337 279 R C -0.327 175.835 176.300 -0.230 0.000 1.106 279 R CA -0.353 55.583 56.100 -0.273 0.000 0.959 279 R CB -0.636 29.534 30.300 -0.217 0.000 1.075 279 R HN 0.639 nan 8.270 nan 0.000 0.480 280 L N 6.591 127.669 121.223 -0.242 0.000 2.483 280 L HA 0.177 4.518 4.340 0.002 0.000 0.275 280 L C -1.509 175.262 176.870 -0.164 0.000 1.220 280 L CA -1.510 53.235 54.840 -0.157 0.000 0.833 280 L CB 0.302 42.296 42.059 -0.108 0.000 1.102 280 L HN 0.372 nan 8.230 nan 0.000 0.490 281 P HA 0.023 nan 4.420 nan 0.000 0.268 281 P C -0.677 176.526 177.300 -0.161 0.000 1.205 281 P CA -0.241 62.780 63.100 -0.132 0.000 0.771 281 P CB 0.429 32.061 31.700 -0.112 0.000 0.858 282 T N 5.087 119.552 114.554 -0.150 0.000 2.851 282 T HA 0.236 4.587 4.350 0.002 0.000 0.298 282 T C -1.977 172.588 174.700 -0.226 0.000 0.977 282 T CA -0.809 61.187 62.100 -0.172 0.000 1.126 282 T CB -0.672 68.156 68.868 -0.066 0.000 0.916 282 T HN 0.348 nan 8.240 nan 0.000 0.529 283 P HA 0.192 nan 4.420 nan 0.000 0.265 283 P C -0.575 176.609 177.300 -0.193 0.000 1.187 283 P CA -0.279 62.616 63.100 -0.340 0.000 0.766 283 P CB 0.257 31.630 31.700 -0.546 0.000 0.820 284 A N 2.732 125.471 122.820 -0.136 0.000 2.462 284 A HA 0.260 4.582 4.320 0.002 0.000 0.243 284 A C 0.865 178.409 177.584 -0.068 0.000 1.076 284 A CA -0.004 51.982 52.037 -0.085 0.000 0.773 284 A CB -0.436 18.523 19.000 -0.070 0.000 1.010 284 A HN 0.502 nan 8.150 nan 0.000 0.493 285 I N 1.502 122.046 120.570 -0.044 0.000 3.194 285 I HA 0.370 4.542 4.170 0.002 0.000 0.271 285 I C 0.862 176.964 176.117 -0.026 0.000 1.150 285 I CA -0.016 61.267 61.300 -0.030 0.000 1.440 285 I CB -1.023 36.967 38.000 -0.016 0.000 1.276 285 I HN 0.726 nan 8.210 nan 0.000 0.457 286 L N 0.000 121.208 121.223 -0.026 0.000 2.949 286 L HA 0.000 4.341 4.340 0.002 0.000 0.249 286 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 286 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502